#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:05:54 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175631 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344773.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4344773
loop_
_publ_author_name
'Li, Li'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Properties of a Chiral
 Cyanide-Bridged Bimetallic Framework
 K3[Mn(II)(l-asp)]6[Cr(III)(CN)6]·2H2O.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              300
_journal_paper_doi               10.1021/acs.inorgchem.5b02399
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C10 H11.33 Cr0.33 K Mn2 N4 O8.67'
_chemical_formula_weight         492.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.1187(7)
_cell_length_b                   13.1187(7)
_cell_length_c                   7.8357(4)
_cell_measurement_reflns_used    6641
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      2.60
_cell_volume                     1167.86(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  0.4779
_exptl_absorpt_correction_T_min  0.3124
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             737
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0027P)²+5.8727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3287
_reflns_number_total             3309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02399_si_001.cif
_cod_data_source_block           Mn6CrAspartate243K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'P3   '
_cod_database_code               4344773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.01923(8) 0.30851(9) 0.3634(3) 0.0147(2) Uani 1 1 d . . .
Mn2 Mn 0.31417(8) 0.35822(9) -0.1366(3) 0.0151(2) Uani 1 1 d . . .
N2 N 0.4580(5) 0.3155(5) -0.1721(8) 0.0212(12) Uani 1 1 d . . .
O1 O 0.1230(4) 0.4093(5) 0.1490(7) 0.0260(10) Uani 1 1 d . . .
O2 O 0.1867(4) 0.4157(5) -0.1125(6) 0.0209(10) Uani 1 1 d . . .
N3 N -0.0218(5) 0.2669(4) 0.6432(7) 0.0174(10) Uani 1 1 d . . .
H3 H -0.0929 0.2019 0.6550 0.021 Uiso 1 1 calc R . .
H3A H 0.0323 0.2529 0.6912 0.021 Uiso 1 1 calc R . .
O3 O 0.1458(4) 0.2501(5) 0.3849(6) 0.0184(9) Uani 1 1 d . . .
O4 O 0.4231(4) 0.5246(4) -0.2689(7) 0.0210(9) Uani 1 1 d . . .
N4 N 0.3548(5) 0.3995(5) 0.1432(7) 0.0187(11) Uani 1 1 d . . .
H4 H 0.4256 0.4648 0.1553 0.022 Uiso 1 1 calc R . .
H4A H 0.3003 0.4127 0.1914 0.022 Uiso 1 1 calc R . .
C3 C 0.1075(5) 0.3990(5) -0.0088(8) 0.0143(11) Uani 1 1 d . . .
O5 O 0.2100(4) 0.2577(5) -0.3509(7) 0.0255(10) Uani 1 1 d . . .
O6 O 0.1163(4) 0.4787(4) 0.5094(6) 0.0213(9) Uani 1 1 d . . .
O7 O -0.0894(4) 0.1419(4) 0.2314(7) 0.0218(9) Uani 1 1 d . . .
O8 O 0.2171(4) 0.1874(4) 0.0092(6) 0.0213(9) Uani 1 1 d . . .
C4 C -0.0139(5) 0.3659(6) -0.0777(8) 0.0183(12) Uani 1 1 d . . .
H4B H -0.0365 0.4204 -0.0318 0.022 Uiso 1 1 calc R . .
H4C H -0.0703 0.2879 -0.0368 0.022 Uiso 1 1 calc R . .
N1 N -0.1257(5) 0.3510(5) 0.3265(9) 0.0249(13) Uani 1 1 d . . .
C5 C 0.5170(5) 0.5904(5) -0.3481(8) 0.0158(11) Uani 1 1 d . . .
C6 C -0.1835(5) 0.0767(5) 0.1517(8) 0.0163(11) Uani 1 1 d . . .
C7 C 0.3471(5) 0.3012(6) 0.4227(8) 0.0181(12) Uani 1 1 d . . .
H7 H 0.3704 0.2476 0.4700 0.022 Uiso 1 1 calc R . .
H7A H 0.4030 0.3797 0.4626 0.022 Uiso 1 1 calc R . .
C8 C 0.2258(5) 0.2677(5) 0.4919(8) 0.0141(11) Uani 1 1 d . . .
Cr1A Cr -0.3333 0.3333 0.5745 0.0113(6) Uani 0.50 3 d SP . 1
Cr1B Cr 0.6667 0.3333 0.0747 0.008 Uani 0.50 3 d SP . 2
C2B C 0.5321 0.3176 -0.0802 0.007 Uani 0.50 1 d P . 2
C1A C -0.1990 0.3486 0.4176 0.007 Uani 0.50 1 d P . 1
C9 C 0.3552(5) 0.2991(5) 0.2286(8) 0.0162(12) Uani 1 1 d . . .
H9 H 0.4310 0.3051 0.2020 0.019 Uiso 1 1 calc R . .
C10 C -0.0213(5) 0.3668(5) 0.7291(8) 0.0149(11) Uani 1 1 d . . .
H10 H -0.0970 0.3610 0.7023 0.018 Uiso 1 1 calc R . .
C2A C 0.5328 0.3190 -0.2700 0.013 Uani 0.50 1 d P . 1
C1B C -0.1994 0.3477 0.2303 0.011 Uani 0.50 1 d P . 2
K1A K 0.0000 0.0000 0.3618(14) 0.049(2) Uani 0.50 3 d SP . 1
K1B K 0.3333 0.6667 -0.136(2) 0.082(4) Uani 0.50 3 d SP . 2
K2B K 0.0000 0.0000 0.855(4) 0.157(10) Uani 0.50 3 d SP . 2
K2A K 0.3333 0.6667 0.3615(17) 0.076(3) Uani 0.50 3 d SP . 1
K3A K 0.0000 0.0000 1.0940(14) 0.055(2) Uani 0.50 3 d SP . 1
K3B K 0.3333 0.6667 0.6004(16) 0.063(3) Uani 0.50 3 d SP . 2
O9A O 0.0000 0.0000 0.694(6) 0.16(3) Uani 0.50 3 d SP A 1
O9B O 0.0000 0.0000 0.500(3) 0.036(5) Uani 0.50 3 d SP B 2
O10B O 0.3333 0.6667 0.215(5) 0.17(3) Uani 0.50 3 d SP C 2
O10A O 0.3333 0.6667 0.015(3) 0.036(5) Uani 0.50 3 d SP D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mn1 O3 85.20(19) . .
O1 Mn1 O7 98.1(2) . .
O3 Mn1 O7 85.08(18) . .
O1 Mn1 N1 95.8(2) . .
O3 Mn1 N1 173.8(2) . .
O7 Mn1 N1 88.7(2) . .
O1 Mn1 O6 85.23(18) . .
O3 Mn1 O6 99.12(18) . .
O7 Mn1 O6 174.86(18) . .
N1 Mn1 O6 87.1(2) . .
O1 Mn1 N3 155.25(19) . .
O3 Mn1 N3 88.34(18) . .
O7 Mn1 N3 105.09(19) . .
N1 Mn1 N3 93.2(2) . .
O6 Mn1 N3 72.24(17) . .
O1 Mn1 K1A 109.0(2) . .
O3 Mn1 K1A 45.39(14) . .
O7 Mn1 K1A 45.01(16) . .
N1 Mn1 K1A 128.87(16) . .
O6 Mn1 K1A 137.43(17) . .
N3 Mn1 K1A 82.5(2) . .
O5 Mn2 O2 85.23(19) . .
O5 Mn2 O4 98.04(19) . .
O2 Mn2 O4 85.77(18) . .
O5 Mn2 N2 96.1(2) . .
O2 Mn2 N2 174.6(2) . .
O4 Mn2 N2 88.82(19) . .
O5 Mn2 O8 85.20(18) . .
O2 Mn2 O8 98.70(19) . .
O4 Mn2 O8 174.72(18) . .
N2 Mn2 O8 86.68(19) . .
O5 Mn2 N4 155.1(2) . .
O2 Mn2 N4 87.87(19) . .
O4 Mn2 N4 105.28(19) . .
N2 Mn2 N4 93.0(2) . .
O8 Mn2 N4 72.23(18) . .
O5 Mn2 K1B 109.1(3) . .
O2 Mn2 K1B 45.71(15) . .
O4 Mn2 K1B 45.4(2) . .
N2 Mn2 K1B 129.11(15) . .
O8 Mn2 K1B 137.4(2) . .
N4 Mn2 K1B 82.3(3) . .
C2B N2 C2A 75.6(3) . .
C2B N2 Mn2 134.0(4) . .
C2A N2 Mn2 145.7(4) . .
C3 O1 Mn1 133.5(4) . .
C3 O2 Mn2 135.8(4) . .
C3 O2 K1B 105.3(4) . .
Mn2 O2 K1B 101.71(19) . .
C10 N3 Mn1 109.5(4) . .
C10 N3 H3 109.8 . .
Mn1 N3 H3 109.8 . .
C10 N3 H3A 109.8 . .
Mn1 N3 H3A 109.8 . .
H3 N3 H3A 108.2 . .
C8 O3 Mn1 134.4(4) . .
C8 O3 K1A 105.6(4) . .
Mn1 O3 K1A 102.15(18) . .
C5 O4 Mn2 147.8(4) . .
C5 O4 K1B 108.4(4) . .
Mn2 O4 K1B 101.7(3) . .
C5 O4 K3B 87.6(4) . 1_554
Mn2 O4 K3B 123.20(19) . 1_554
K1B O4 K3B 42.5(4) . 1_554
C9 N4 Mn2 109.4(4) . .
C9 N4 H4 109.8 . .
Mn2 N4 H4 109.8 . .
C9 N4 H4A 109.8 . .
Mn2 N4 H4A 109.8 . .
H4 N4 H4A 108.2 . .
O2 C3 O1 123.3(6) . .
O2 C3 C4 118.6(5) . .
O1 C3 C4 118.1(5) . .
O2 C3 K1B 54.1(4) . .
O1 C3 K1B 99.6(5) . .
C4 C3 K1B 115.8(4) . .
C8 O5 Mn2 133.4(4) 1_554 .
C5 O6 Mn1 116.7(4) 3_566 .
C5 O6 K3B 90.9(4) 3_566 .
Mn1 O6 K3B 146.4(2) . .
C5 O6 K2A 125.6(4) 3_566 .
Mn1 O6 K2A 117.7(3) . .
K3B O6 K2A 38.3(4) . .
C6 O7 Mn1 147.3(4) . .
C6 O7 K1A 108.6(4) . .
Mn1 O7 K1A 102.1(2) . .
C6 O7 K3A 87.3(4) . 1_554
Mn1 O7 K3A 123.73(19) . 1_554
K1A O7 K3A 43.2(3) . 1_554
C6 O8 Mn2 116.5(4) 3 .
C6 O8 K3A 92.0(4) 3 1_554
Mn2 O8 K3A 145.7(2) . 1_554
C6 O8 K2B 126.6(7) 3 1_554
Mn2 O8 K2B 116.9(6) . 1_554
K3A O8 K2B 38.3(7) 1_554 1_554
C3 C4 C10 114.4(5) . 1_554
C3 C4 H4B 108.7 . .
C10 C4 H4B 108.7 1_554 .
C3 C4 H4C 108.7 . .
C10 C4 H4C 108.7 1_554 .
H4B C4 H4C 107.6 . .
C1A N1 C1B 75.6(3) . .
C1A N1 Mn1 133.7(4) . .
C1B N1 Mn1 146.1(4) . .
O4 C5 O6 124.0(6) . 2_664
O4 C5 C10 118.4(5) . 2_664
O6 C5 C10 117.6(5) 2_664 2_664
O4 C5 K3B 68.2(3) . 1_554
O6 C5 K3B 64.7(4) 2_664 1_554
C10 C5 K3B 150.0(4) 2_664 1_554
O4 C5 K1B 51.5(3) . .
O6 C5 K1B 98.6(4) 2_664 .
C10 C5 K1B 122.0(4) 2_664 .
K3B C5 K1B 36.3(3) 1_554 .
O8 C6 O7 123.8(6) 2 .
O8 C6 C9 117.9(5) 2 2
O7 C6 C9 118.3(5) . 2
O8 C6 K3A 63.7(4) 2 1_554
O7 C6 K3A 68.5(3) . 1_554
C9 C6 K3A 150.8(4) 2 1_554
O8 C6 K1A 98.2(4) 2 .
O7 C6 K1A 51.2(3) . .
C9 C6 K1A 122.4(4) 2 .
K3A C6 K1A 36.9(3) 1_554 .
C8 C7 C9 115.0(5) . .
C8 C7 H7 108.5 . .
C9 C7 H7 108.5 . .
C8 C7 H7A 108.5 . .
C9 C7 H7A 108.5 . .
H7 C7 H7A 107.5 . .
O5 C8 O3 123.7(5) 1_556 .
O5 C8 C7 118.5(5) 1_556 .
O3 C8 C7 117.8(5) . .
O5 C8 K1A 100.0(4) 1_556 .
O3 C8 K1A 53.5(3) . .
C7 C8 K1A 115.7(4) . .
C2A Cr1A C2A 88.795(3) 2_556 1_456
C2A Cr1A C2A 88.797(3) 2_556 3_566
C2A Cr1A C2A 88.797(3) 1_456 3_566
C2A Cr1A C1A 91.581(3) 2_556 .
C2A Cr1A C1A 179.6 1_456 .
C2A Cr1A C1A 91.153(3) 3_566 .
C2A Cr1A C1A 91.152(4) 2_556 3_455
C2A Cr1A C1A 91.581(3) 1_456 3_455
C2A Cr1A C1A 179.6 3_566 3_455
C1A Cr1A C1A 88.470(3) . 3_455
C2A Cr1A C1A 179.6 2_556 2_565
C2A Cr1A C1A 91.154(3) 1_456 2_565
C2A Cr1A C1A 91.580(3) 3_566 2_565
C1A Cr1A C1A 88.470(3) . 2_565
C1A Cr1A C1A 88.471(4) 3_455 2_565
C2B Cr1B C2B 88.979(3) 3_665 .
C2B Cr1B C2B 88.981(3) 3_665 2_655
C2B Cr1B C2B 88.981(3) . 2_655
C2B Cr1B C1B 91.417(3) 3_665 1_655
C2B Cr1B C1B 179.6 . 1_655
C2B Cr1B C1B 90.817(3) 2_655 1_655
C2B Cr1B C1B 179.6 3_665 3
C2B Cr1B C1B 90.817(3) . 3
C2B Cr1B C1B 91.415(4) 2_655 3
C1B Cr1B C1B 88.789(3) 1_655 3
C2B Cr1B C1B 90.815(3) 3_665 2_665
C2B Cr1B C1B 91.415(3) . 2_665
C2B Cr1B C1B 179.6 2_655 2_665
C1B Cr1B C1B 88.788(3) 1_655 2_665
C1B Cr1B C1B 88.791(3) 3 2_665
N2 C2B Cr1B 176.1(3) . .
N1 C1A Cr1A 176.4(3) . .
N4 C9 C7 113.8(5) . .
N4 C9 C6 110.0(5) . 3
C7 C9 C6 112.4(5) . 3
N4 C9 H9 106.7 . .
C7 C9 H9 106.7 . .
C6 C9 H9 106.7 3 .
N3 C10 C4 114.9(5) . 1_556
N3 C10 C5 110.3(5) . 3_566
C4 C10 C5 112.3(5) 1_556 3_566
N3 C10 H10 106.2 . .
C4 C10 H10 106.2 1_556 .
C5 C10 H10 106.2 3_566 .
N2 C2A Cr1A 176.4(3) . 1_654
N1 C1B Cr1B 176.4(3) . 1_455
K3A K1A O9A 179.999(3) 1_554 .
K3A K1A O7 68.9(2) 1_554 3
O9A K1A O7 111.1(2) . 3
K3A K1A O7 68.9(2) 1_554 .
O9A K1A O7 111.1(2) . .
O7 K1A O7 107.8(2) 3 .
K3A K1A O7 68.9(2) 1_554 2
O9A K1A O7 111.1(2) . 2
O7 K1A O7 107.8(2) 3 2
O7 K1A O7 107.8(2) . 2
K3A K1A O3 93.6(2) 1_554 2
O9A K1A O3 86.4(2) . 2
O7 K1A O3 162.5(4) 3 2
O7 K1A O3 65.50(13) . 2
O7 K1A O3 61.94(13) 2 2
K3A K1A O3 93.6(2) 1_554 .
O9A K1A O3 86.4(2) . .
O7 K1A O3 65.50(13) 3 .
O7 K1A O3 61.94(13) . .
O7 K1A O3 162.5(4) 2 .
O3 K1A O3 119.60(5) 2 .
K3A K1A O3 93.6(2) 1_554 3
O9A K1A O3 86.4(2) . 3
O7 K1A O3 61.94(13) 3 3
O7 K1A O3 162.5(4) . 3
O7 K1A O3 65.50(13) 2 3
O3 K1A O3 119.60(5) 2 3
O3 K1A O3 119.60(5) . 3
K3A K1A C8 107.3(2) 1_554 3
O9A K1A C8 72.7(2) . 3
O7 K1A C8 82.18(13) 3 3
O7 K1A C8 166.11(16) . 3
O7 K1A C8 59.09(14) 2 3
O3 K1A C8 102.08(16) 2 3
O3 K1A C8 131.9(2) . 3
O3 K1A C8 20.93(14) 3 3
K3A K1A C8 107.3(2) 1_554 .
O9A K1A C8 72.7(2) . .
O7 K1A C8 59.09(14) 3 .
O7 K1A C8 82.18(13) . .
O7 K1A C8 166.11(16) 2 .
O3 K1A C8 131.9(2) 2 .
O3 K1A C8 20.93(14) . .
O3 K1A C8 102.08(16) 3 .
C8 K1A C8 111.54(18) 3 .
K3A K1A C8 107.3(2) 1_554 2
O9A K1A C8 72.7(2) . 2
O7 K1A C8 166.11(16) 3 2
O7 K1A C8 59.09(14) . 2
O7 K1A C8 82.18(13) 2 2
O3 K1A C8 20.93(14) 2 2
O3 K1A C8 102.08(16) . 2
O3 K1A C8 131.9(2) 3 2
C8 K1A C8 111.54(18) 3 2
C8 K1A C8 111.54(18) . 2
K3A K1A C6 61.55(19) 1_554 .
O9A K1A C6 118.45(19) . .
O7 K1A C6 117.7(3) 3 .
O7 K1A C6 20.24(13) . .
O7 K1A C6 87.7(2) 2 .
O3 K1A C6 50.94(15) 2 .
O3 K1A C6 81.95(15) . .
O3 K1A C6 149.4(3) 3 .
C8 K1A C6 146.06(17) 3 .
C8 K1A C6 102.38(14) . .
C8 K1A C6 51.77(14) 2 .
K3B K1B O10B 179.999(2) 1_554 .
K3B K1B O4 68.5(3) 1_554 3_565
O10B K1B O4 111.5(3) . 3_565
K3B K1B O4 68.5(3) 1_554 .
O10B K1B O4 111.5(3) . .
O4 K1B O4 107.4(4) 3_565 .
K3B K1B O4 68.5(3) 1_554 2_665
O10B K1B O4 111.5(3) . 2_665
O4 K1B O4 107.4(4) 3_565 2_665
O4 K1B O4 107.4(4) . 2_665
K3B K1B O2 93.6(3) 1_554 2_665
O10B K1B O2 86.4(3) . 2_665
O4 K1B O2 162.1(7) 3_565 2_665
O4 K1B O2 65.48(14) . 2_665
O4 K1B O2 62.17(14) 2_665 2_665
K3B K1B O2 93.6(3) 1_554 3_565
O10B K1B O2 86.4(3) . 3_565
O4 K1B O2 62.17(14) 3_565 3_565
O4 K1B O2 162.1(7) . 3_565
O4 K1B O2 65.48(14) 2_665 3_565
O2 K1B O2 119.60(8) 2_665 3_565
K3B K1B O2 93.6(3) 1_554 .
O10B K1B O2 86.4(3) . .
O4 K1B O2 65.48(14) 3_565 .
O4 K1B O2 62.17(14) . .
O4 K1B O2 162.1(7) 2_665 .
O2 K1B O2 119.60(8) 2_665 .
O2 K1B O2 119.60(8) 3_565 .
K3B K1B C3 106.9(3) 1_554 3_565
O10B K1B C3 73.1(3) . 3_565
O4 K1B C3 82.20(13) 3_565 3_565
O4 K1B C3 165.8(2) . 3_565
O4 K1B C3 59.03(14) 2_665 3_565
O2 K1B C3 102.20(19) 2_665 3_565
O2 K1B C3 20.61(14) 3_565 3_565
O2 K1B C3 132.0(3) . 3_565
K3B K1B C3 106.9(3) 1_554 .
O10B K1B C3 73.1(3) . .
O4 K1B C3 59.03(14) 3_565 .
O4 K1B C3 82.20(13) . .
O4 K1B C3 165.8(2) 2_665 .
O2 K1B C3 132.0(3) 2_665 .
O2 K1B C3 102.20(19) 3_565 .
O2 K1B C3 20.61(14) . .
C3 K1B C3 111.9(3) 3_565 .
K3B K1B C3 106.9(3) 1_554 2_665
O10B K1B C3 73.1(3) . 2_665
O4 K1B C3 165.8(2) 3_565 2_665
O4 K1B C3 59.03(14) . 2_665
O4 K1B C3 82.20(13) 2_665 2_665
O2 K1B C3 20.61(14) 2_665 2_665
O2 K1B C3 132.0(3) 3_565 2_665
O2 K1B C3 102.20(19) . 2_665
C3 K1B C3 111.9(3) 3_565 2_665
C3 K1B C3 111.9(3) . 2_665
K3B K1B C5 61.3(3) 1_554 2_665
O10B K1B C5 118.7(3) . 2_665
O4 K1B C5 87.4(3) 3_565 2_665
O4 K1B C5 117.2(4) . 2_665
O4 K1B C5 20.18(14) 2_665 2_665
O2 K1B C5 82.15(18) 2_665 2_665
O2 K1B C5 50.96(16) 3_565 2_665
O2 K1B C5 149.1(5) . 2_665
C3 K1B C5 51.61(15) 3_565 2_665
C3 K1B C5 145.8(2) . 2_665
C3 K1B C5 102.34(15) 2_665 2_665
O9B K2B O8 114.4(6) . 1_556
O9B K2B O8 114.4(6) . 3_556
O8 K2B O8 104.1(7) 1_556 3_556
O9B K2B O8 114.4(6) . 2_556
O8 K2B O8 104.1(7) 1_556 2_556
O8 K2B O8 104.2(7) 3_556 2_556
O10A K2A O6 113.4(3) . 3_565
O10A K2A O6 113.4(3) . .
O6 K2A O6 105.3(3) 3_565 .
O10A K2A O6 113.4(3) . 2_665
O6 K2A O6 105.3(3) 3_565 2_665
O6 K2A O6 105.3(3) . 2_665
K1A K3A O8 104.0(2) 1_556 1_556
K1A K3A O8 104.0(2) 1_556 3_556
O8 K3A O8 114.38(19) 1_556 3_556
K1A K3A O8 104.0(2) 1_556 2_556
O8 K3A O8 114.38(19) 1_556 2_556
O8 K3A O8 114.38(19) 3_556 2_556
K1A K3A O7 67.9(2) 1_556 3_556
O8 K3A O7 46.68(13) 1_556 3_556
O8 K3A O7 95.00(13) 3_556 3_556
O8 K3A O7 150.60(17) 2_556 3_556
K1A K3A O7 67.9(2) 1_556 2_556
O8 K3A O7 150.60(17) 1_556 2_556
O8 K3A O7 46.68(13) 3_556 2_556
O8 K3A O7 95.00(13) 2_556 2_556
O7 K3A O7 106.7(3) 3_556 2_556
K1A K3A O7 67.9(2) 1_556 1_556
O8 K3A O7 95.00(13) 1_556 1_556
O8 K3A O7 150.60(17) 3_556 1_556
O8 K3A O7 46.68(13) 2_556 1_556
O7 K3A O7 106.7(3) 3_556 1_556
O7 K3A O7 106.7(3) 2_556 1_556
K1A K3A O9A 179.999(10) 1_556 .
O8 K3A O9A 76.0(2) 1_556 .
O8 K3A O9A 76.0(2) 3_556 .
O8 K3A O9A 76.0(2) 2_556 .
O7 K3A O9A 112.1(2) 3_556 .
O7 K3A O9A 112.1(2) 2_556 .
O7 K3A O9A 112.1(2) 1_556 .
K1A K3A C6 81.5(2) 1_556 1_556
O8 K3A C6 111.88(15) 1_556 1_556
O8 K3A C6 130.18(15) 3_556 1_556
O8 K3A C6 24.30(15) 2_556 1_556
O7 K3A C6 130.9(3) 3_556 1_556
O7 K3A C6 95.23(18) 2_556 1_556
O7 K3A C6 24.20(14) 1_556 1_556
O9A K3A C6 98.5(2) . 1_556
K1A K3A C6 81.5(2) 1_556 2_556
O8 K3A C6 130.18(15) 1_556 2_556
O8 K3A C6 24.30(15) 3_556 2_556
O8 K3A C6 111.88(15) 2_556 2_556
O7 K3A C6 95.23(18) 3_556 2_556
O7 K3A C6 24.20(14) 2_556 2_556
O7 K3A C6 130.9(3) 1_556 2_556
O9A K3A C6 98.5(2) . 2_556
C6 K3A C6 117.87(12) 1_556 2_556
K1A K3A C6 81.5(2) 1_556 3_556
O8 K3A C6 24.30(15) 1_556 3_556
O8 K3A C6 111.88(15) 3_556 3_556
O8 K3A C6 130.18(15) 2_556 3_556
O7 K3A C6 24.21(14) 3_556 3_556
O7 K3A C6 130.9(3) 2_556 3_556
O7 K3A C6 95.23(18) 1_556 3_556
O9A K3A C6 98.5(2) . 3_556
C6 K3A C6 117.87(12) 1_556 3_556
C6 K3A C6 117.87(12) 2_556 3_556
K1B K3B O6 104.9(3) 1_556 3_565
K1B K3B O6 104.9(3) 1_556 .
O6 K3B O6 113.6(2) 3_565 .
K1B K3B O6 104.9(3) 1_556 2_665
O6 K3B O6 113.6(2) 3_565 2_665
O6 K3B O6 113.6(2) . 2_665
K1B K3B O4 68.9(2) 1_556 1_556
O6 K3B O4 151.16(16) 3_565 1_556
O6 K3B O4 95.02(13) . 1_556
O6 K3B O4 46.71(13) 2_665 1_556
K1B K3B O4 68.9(2) 1_556 3_566
O6 K3B O4 95.02(13) 3_565 3_566
O6 K3B O4 46.71(13) . 3_566
O6 K3B O4 151.16(16) 2_665 3_566
O4 K3B O4 107.8(3) 1_556 3_566
K1B K3B O4 68.9(2) 1_556 2_666
O6 K3B O4 46.71(13) 3_565 2_666
O6 K3B O4 151.16(16) . 2_666
O6 K3B O4 95.02(13) 2_665 2_666
O4 K3B O4 107.8(3) 1_556 2_666
O4 K3B O4 107.8(3) 3_566 2_666
K1B K3B O10B 179.999(8) 1_556 .
O6 K3B O10B 75.1(3) 3_565 .
O6 K3B O10B 75.1(3) . .
O6 K3B O10B 75.1(3) 2_665 .
O4 K3B O10B 111.1(2) 1_556 .
O4 K3B O10B 111.1(2) 3_566 .
O4 K3B O10B 111.1(2) 2_666 .
K1B K3B C5 82.4(3) 1_556 2_666
O6 K3B C5 24.37(15) 3_565 2_666
O6 K3B C5 130.02(16) . 2_666
O6 K3B C5 111.68(15) 2_665 2_666
O4 K3B C5 132.0(3) 1_556 2_666
O4 K3B C5 95.74(18) 3_566 2_666
O4 K3B C5 24.24(14) 2_666 2_666
O10B K3B C5 97.6(3) . 2_666
K1B K3B C5 82.4(3) 1_556 3_566
O6 K3B C5 111.68(15) 3_565 3_566
O6 K3B C5 24.37(15) . 3_566
O6 K3B C5 130.03(16) 2_665 3_566
O4 K3B C5 95.74(18) 1_556 3_566
O4 K3B C5 24.24(14) 3_566 3_566
O4 K3B C5 132.0(3) 2_666 3_566
O10B K3B C5 97.6(3) . 3_566
C5 K3B C5 118.29(11) 2_666 3_566
K1B K3B C5 82.4(3) 1_556 1_556
O6 K3B C5 130.02(16) 3_565 1_556
O6 K3B C5 111.68(15) . 1_556
O6 K3B C5 24.37(15) 2_665 1_556
O4 K3B C5 24.24(14) 1_556 1_556
O4 K3B C5 132.0(3) 3_566 1_556
O4 K3B C5 95.74(18) 2_666 1_556
O10B K3B C5 97.6(3) . 1_556
C5 K3B C5 118.29(11) 2_666 1_556
C5 K3B C5 118.29(11) 3_566 1_556
K1A O9A K3A 180.000(2) . .
K1B O10B K3B 180.000(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.150(5) .
Mn1 O3 2.156(5) .
Mn1 O7 2.182(4) .
Mn1 N1 2.251(6) .
Mn1 O6 2.253(4) .
Mn1 N3 2.258(5) .
Mn1 K1A 3.9272(10) .
Mn2 O5 2.150(5) .
Mn2 O2 2.160(5) .
Mn2 O4 2.183(4) .
Mn2 N2 2.239(6) .
Mn2 O8 2.257(4) .
Mn2 N4 2.257(5) .
Mn2 K1B 3.9268(10) .
N2 C2B 1.198(6) .
N2 C2A 1.227(6) .
O1 C3 1.250(7) .
O2 C3 1.248(7) .
O2 K1B 2.870(6) .
N3 C10 1.471(8) .
N3 H3 0.9000 .
N3 H3A 0.9000 .
O3 C8 1.270(7) .
O3 K1A 2.860(5) .
O4 C5 1.259(7) .
O4 K1B 2.853(8) .
O4 K3B 2.846(6) 1_554
N4 C9 1.479(8) .
N4 H4 0.9000 .
N4 H4A 0.9000 .
C3 C4 1.525(8) .
C3 K1B 3.419(7) .
O5 C8 1.245(7) 1_554
O6 C5 1.264(8) 3_566
O6 K3B 2.770(5) .
O6 K2A 2.917(7) .
O7 C6 1.261(7) .
O7 K1A 2.840(6) .
O7 K3A 2.861(6) 1_554
O8 C6 1.264(8) 3
O8 K3A 2.756(5) 1_554
O8 K2B 2.936(15) 1_554
C4 C10 1.517(9) 1_554
C4 H4B 0.9700 .
C4 H4C 0.9700 .
N1 C1A 1.186(6) .
N1 C1B 1.209(6) .
C5 O6 1.264(8) 2_664
C5 C10 1.529(8) 2_664
C5 K3B 3.063(6) 1_554
C5 K1B 3.462(10) .
C6 O8 1.264(8) 2
C6 C9 1.526(8) 2
C6 K3A 3.071(6) 1_554
C6 K1A 3.455(8) .
C7 C8 1.523(8) .
C7 C9 1.526(9) .
C7 H7 0.9700 .
C7 H7A 0.9700 .
C8 O5 1.245(7) 1_556
C8 K1A 3.427(6) .
Cr1A C2A 2.0678 2_556
Cr1A C2A 2.0678 1_456
Cr1A C2A 2.0679 3_566
Cr1A C1A 2.0737 .
Cr1A C1A 2.0738 3_455
Cr1A C1A 2.0738 2_565
Cr1B C2B 2.0662 3_665
Cr1B C2B 2.0663 .
Cr1B C2B 2.0663 2_655
Cr1B C1B 2.0682 1_655
Cr1B C1B 2.0682 3
Cr1B C1B 2.0682 2_665
C9 C6 1.526(8) 3
C9 H9 0.9800 .
C10 C4 1.517(9) 1_556
C10 C5 1.529(8) 3_566
C10 H10 0.9800 .
C2A Cr1A 2.0679 1_654
C1B Cr1B 2.0682 1_455
K1A K3A 2.098(16) 1_554
K1A O9A 2.60(5) .
K1A O7 2.840(6) 3
K1A O7 2.840(6) 2
K1A O3 2.860(5) 2
K1A O3 2.860(5) 3
K1A C8 3.427(6) 3
K1A C8 3.427(6) 2
K1B K3B 2.07(2) 1_554
K1B O10B 2.75(4) .
K1B O4 2.853(8) 3_565
K1B O4 2.853(8) 2_665
K1B O2 2.870(6) 2_665
K1B O2 2.870(6) 3_565
K1B C3 3.419(7) 3_565
K1B C3 3.419(7) 2_665
K1B C5 3.462(10) 2_665
K2B O9B 2.78(4) .
K2B O8 2.936(15) 1_556
K2B O8 2.936(15) 3_556
K2B O8 2.936(15) 2_556
K2A O10A 2.72(3) .
K2A O6 2.917(7) 3_565
K2A O6 2.917(7) 2_665
K3A K1A 2.098(16) 1_556
K3A O8 2.756(5) 1_556
K3A O8 2.756(5) 3_556
K3A O8 2.756(5) 2_556
K3A O7 2.861(6) 3_556
K3A O7 2.861(6) 2_556
K3A O7 2.861(6) 1_556
K3A O9A 3.14(4) .
K3A C6 3.071(6) 1_556
K3A C6 3.071(6) 2_556
K3A C6 3.071(6) 3_556
K3B K1B 2.07(2) 1_556
K3B O6 2.770(5) 3_565
K3B O6 2.770(5) 2_665
K3B O4 2.846(6) 1_556
K3B O4 2.846(6) 3_566
K3B O4 2.846(6) 2_666
K3B O10B 3.02(4) .
K3B C5 3.063(6) 2_666
K3B C5 3.063(6) 3_566
K3B C5 3.063(6) 1_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Mn2 N2 C2B -159.3(5) . .
O2 Mn2 N2 C2B 97(2) . .
O4 Mn2 N2 C2B 102.8(5) . .
O8 Mn2 N2 C2B -74.5(5) . .
N4 Mn2 N2 C2B -2.5(5) . .
K1B Mn2 N2 C2B 80.0(6) . .
O5 Mn2 N2 C2A 57.5(7) . .
O2 Mn2 N2 C2A -46(3) . .
O4 Mn2 N2 C2A -40.5(7) . .
O8 Mn2 N2 C2A 142.3(7) . .
N4 Mn2 N2 C2A -145.7(7) . .
K1B Mn2 N2 C2A -63.2(8) . .
O3 Mn1 O1 C3 106.8(6) . .
O7 Mn1 O1 C3 22.4(6) . .
N1 Mn1 O1 C3 -67.1(6) . .
O6 Mn1 O1 C3 -153.6(6) . .
N3 Mn1 O1 C3 -177.8(5) . .
K1A Mn1 O1 C3 67.5(6) . .
O5 Mn2 O2 C3 110.4(7) . .
O4 Mn2 O2 C3 -151.1(7) . .
N2 Mn2 O2 C3 -145(2) . .
O8 Mn2 O2 C3 26.0(7) . .
N4 Mn2 O2 C3 -45.6(7) . .
K1B Mn2 O2 C3 -126.9(8) . .
O5 Mn2 O2 K1B -122.7(4) . .
O4 Mn2 O2 K1B -24.2(4) . .
N2 Mn2 O2 K1B -18(2) . .
O8 Mn2 O2 K1B 152.9(4) . .
N4 Mn2 O2 K1B 81.3(4) . .
O1 Mn1 N3 C10 57.2(6) . .
O3 Mn1 N3 C10 132.0(4) . .
O7 Mn1 N3 C10 -143.6(4) . .
N1 Mn1 N3 C10 -54.1(4) . .
O6 Mn1 N3 C10 31.8(4) . .
K1A Mn1 N3 C10 177.1(4) . .
O1 Mn1 O3 C8 110.6(6) . .
O7 Mn1 O3 C8 -150.7(6) . .
N1 Mn1 O3 C8 -149.9(18) . .
O6 Mn1 O3 C8 26.3(6) . .
N3 Mn1 O3 C8 -45.4(6) . .
K1A Mn1 O3 C8 -126.5(7) . .
O1 Mn1 O3 K1A -122.8(3) . .
O7 Mn1 O3 K1A -24.2(3) . .
N1 Mn1 O3 K1A -23(2) . .
O6 Mn1 O3 K1A 152.8(3) . .
N3 Mn1 O3 K1A 81.1(3) . .
O5 Mn2 O4 C5 -92.3(8) . .
O2 Mn2 O4 C5 -176.9(8) . .
N2 Mn2 O4 C5 3.7(8) . .
O8 Mn2 O4 C5 35(2) . .
N4 Mn2 O4 C5 96.5(8) . .
K1B Mn2 O4 C5 158.8(9) . .
O5 Mn2 O4 K1B 108.9(3) . .
O2 Mn2 O4 K1B 24.4(3) . .
N2 Mn2 O4 K1B -155.1(3) . .
O8 Mn2 O4 K1B -123(2) . .
N4 Mn2 O4 K1B -62.3(3) . .
O5 Mn2 O4 K3B 68.8(4) . 1_554
O2 Mn2 O4 K3B -15.8(4) . 1_554
N2 Mn2 O4 K3B 164.7(4) . 1_554
O8 Mn2 O4 K3B -163.6(19) . 1_554
N4 Mn2 O4 K3B -102.4(4) . 1_554
K1B Mn2 O4 K3B -40.2(4) . 1_554
O5 Mn2 N4 C9 58.2(6) . .
O2 Mn2 N4 C9 132.0(4) . .
O4 Mn2 N4 C9 -142.9(4) . .
N2 Mn2 N4 C9 -53.3(4) . .
O8 Mn2 N4 C9 32.2(4) . .
K1B Mn2 N4 C9 177.6(4) . .
Mn2 O2 C3 O1 49.1(9) . .
K1B O2 C3 O1 -76.7(7) . .
Mn2 O2 C3 C4 -131.8(5) . .
K1B O2 C3 C4 102.5(6) . .
Mn2 O2 C3 K1B 125.7(7) . .
Mn1 O1 C3 O2 -138.4(5) . .
Mn1 O1 C3 C4 42.4(8) . .
Mn1 O1 C3 K1B 168.6(4) . .
O2 Mn2 O5 C8 108.0(6) . 1_554
O4 Mn2 O5 C8 23.0(6) . 1_554
N2 Mn2 O5 C8 -66.7(6) . 1_554
O8 Mn2 O5 C8 -152.8(6) . 1_554
N4 Mn2 O5 C8 -177.5(5) . 1_554
K1B Mn2 O5 C8 68.4(6) . 1_554
O1 Mn1 O6 C5 164.7(4) . 3_566
O3 Mn1 O6 C5 -110.9(4) . 3_566
O7 Mn1 O6 C5 34(2) . 3_566
N1 Mn1 O6 C5 68.7(5) . 3_566
N3 Mn1 O6 C5 -25.6(4) . 3_566
K1A Mn1 O6 C5 -82.2(5) . 3_566
O1 Mn1 O6 K3B -53.2(5) . .
O3 Mn1 O6 K3B 31.1(5) . .
O7 Mn1 O6 K3B 175.8(19) . .
N1 Mn1 O6 K3B -149.3(5) . .
N3 Mn1 O6 K3B 116.4(5) . .
K1A Mn1 O6 K3B 59.9(6) . .
O1 Mn1 O6 K2A -17.4(2) . .
O3 Mn1 O6 K2A 67.0(3) . .
O7 Mn1 O6 K2A -148(2) . .
N1 Mn1 O6 K2A -113.4(3) . .
N3 Mn1 O6 K2A 152.2(3) . .
K1A Mn1 O6 K2A 95.7(3) . .
O1 Mn1 O7 C6 -91.6(8) . .
O3 Mn1 O7 C6 -176.1(8) . .
N1 Mn1 O7 C6 4.0(8) . .
O6 Mn1 O7 C6 39(3) . .
N3 Mn1 O7 C6 97.0(8) . .
K1A Mn1 O7 C6 159.5(9) . .
O1 Mn1 O7 K1A 108.8(2) . .
O3 Mn1 O7 K1A 24.4(2) . .
N1 Mn1 O7 K1A -155.5(3) . .
O6 Mn1 O7 K1A -121(2) . .
N3 Mn1 O7 K1A -62.5(3) . .
O1 Mn1 O7 K3A 67.8(3) . 1_554
O3 Mn1 O7 K3A -16.7(3) . 1_554
N1 Mn1 O7 K3A 163.4(4) . 1_554
O6 Mn1 O7 K3A -162(2) . 1_554
N3 Mn1 O7 K3A -103.6(3) . 1_554
K1A Mn1 O7 K3A -41.1(3) . 1_554
O5 Mn2 O8 C6 165.1(4) . 3
O2 Mn2 O8 C6 -110.5(4) . 3
O4 Mn2 O8 C6 37(2) . 3
N2 Mn2 O8 C6 68.7(4) . 3
N4 Mn2 O8 C6 -25.6(4) . 3
K1B Mn2 O8 C6 -81.8(5) . 3
O5 Mn2 O8 K3A -52.0(5) . 1_554
O2 Mn2 O8 K3A 32.5(5) . 1_554
O4 Mn2 O8 K3A 179.9(18) . 1_554
N2 Mn2 O8 K3A -148.4(5) . 1_554
N4 Mn2 O8 K3A 117.4(5) . 1_554
K1B Mn2 O8 K3A 61.2(6) . 1_554
O5 Mn2 O8 K2B -16.8(4) . 1_554
O2 Mn2 O8 K2B 67.6(4) . 1_554
O4 Mn2 O8 K2B -144.9(19) . 1_554
N2 Mn2 O8 K2B -113.2(4) . 1_554
N4 Mn2 O8 K2B 152.5(4) . 1_554
K1B Mn2 O8 K2B 96.3(5) . 1_554
O2 C3 C4 C10 -4.7(8) . 1_554
O1 C3 C4 C10 174.4(5) . 1_554
K1B C3 C4 C10 56.6(6) . 1_554
O1 Mn1 N1 C1A -159.2(6) . .
O3 Mn1 N1 C1A 102(2) . .
O7 Mn1 N1 C1A 102.8(6) . .
O6 Mn1 N1 C1A -74.3(6) . .
N3 Mn1 N1 C1A -2.3(6) . .
K1A Mn1 N1 C1A 80.7(6) . .
O1 Mn1 N1 C1B 57.3(8) . .
O3 Mn1 N1 C1B -42(3) . .
O7 Mn1 N1 C1B -40.8(8) . .
O6 Mn1 N1 C1B 142.2(8) . .
N3 Mn1 N1 C1B -145.8(8) . .
K1A Mn1 N1 C1B -62.9(9) . .
Mn2 O4 C5 O6 129.8(7) . 2_664
K1B O4 C5 O6 -72.1(7) . 2_664
K3B O4 C5 O6 -34.4(6) 1_554 2_664
Mn2 O4 C5 C10 -48.2(11) . 2_664
K1B O4 C5 C10 109.9(6) . 2_664
K3B O4 C5 C10 147.6(5) 1_554 2_664
Mn2 O4 C5 K3B 164.2(8) . 1_554
K1B O4 C5 K3B -37.7(4) . 1_554
Mn2 O4 C5 K1B -158.1(10) . .
K3B O4 C5 K1B 37.7(4) 1_554 .
Mn1 O7 C6 O8 129.6(7) . 2
K1A O7 C6 O8 -71.5(7) . 2
K3A O7 C6 O8 -33.3(6) 1_554 2
Mn1 O7 C6 C9 -48.5(11) . 2
K1A O7 C6 C9 110.4(5) . 2
K3A O7 C6 C9 148.6(5) 1_554 2
Mn1 O7 C6 K3A 163.0(8) . 1_554
K1A O7 C6 K3A -38.2(3) . 1_554
Mn1 O7 C6 K1A -158.9(10) . .
K3A O7 C6 K1A 38.2(3) 1_554 .
Mn1 O3 C8 O5 48.9(9) . 1_556
K1A O3 C8 O5 -76.5(6) . 1_556
Mn1 O3 C8 C7 -132.0(5) . .
K1A O3 C8 C7 102.7(5) . .
Mn1 O3 C8 K1A 125.4(6) . .
C9 C7 C8 O5 174.0(5) . 1_556
C9 C7 C8 O3 -5.2(8) . .
C9 C7 C8 K1A 55.3(6) . .
C2A N2 C2B Cr1B 77(4) . .
Mn2 N2 C2B Cr1B -83(5) . .
C2B Cr1B C2B N2 -30(4) 3_665 .
C2B Cr1B C2B N2 -119(4) 2_655 .
C1B Cr1B C2B N2 178(4) 1_655 .
C1B Cr1B C2B N2 150(4) 3 .
C1B Cr1B C2B N2 61(4) 2_665 .
C1B N1 C1A Cr1A 80(5) . .
Mn1 N1 C1A Cr1A -80(5) . .
C2A Cr1A C1A N1 58(5) 2_556 .
C2A Cr1A C1A N1 -131(5) 1_456 .
C2A Cr1A C1A N1 147(5) 3_566 .
C1A Cr1A C1A N1 -33(5) 3_455 .
C1A Cr1A C1A N1 -122(5) 2_565 .
Mn2 N4 C9 C7 -163.7(4) . .
Mn2 N4 C9 C6 -36.5(5) . 3
C8 C7 C9 N4 74.6(7) . .
C8 C7 C9 C6 -51.3(7) . 3
Mn1 N3 C10 C4 -163.9(4) . 1_556
Mn1 N3 C10 C5 -35.7(5) . 3_566
C2B N2 C2A Cr1A -46(4) . 1_654
Mn2 N2 C2A Cr1A 107(4) . 1_654
C1A N1 C1B Cr1B -50(5) . 1_455
Mn1 N1 C1B Cr1B 104(5) . 1_455
C6 O7 K1A K3A 64.5(4) . 1_554
Mn1 O7 K1A K3A -127.00(18) . 1_554
C6 O7 K1A O9A -115.5(4) . .
Mn1 O7 K1A O9A 53.00(18) . .
K3A O7 K1A O9A 179.999(4) 1_554 .
C6 O7 K1A O7 122.6(4) . 3
Mn1 O7 K1A O7 -68.9(4) . 3
K3A O7 K1A O7 58.1(3) 1_554 3
C6 O7 K1A O7 6.4(6) . 2
Mn1 O7 K1A O7 174.9(2) . 2
K3A O7 K1A O7 -58.1(3) 1_554 2
C6 O7 K1A O3 -40.0(4) . 2
Mn1 O7 K1A O3 128.5(2) . 2
K3A O7 K1A O3 -104.49(17) 1_554 2
C6 O7 K1A O3 170.9(5) . .
Mn1 O7 K1A O3 -20.6(2) . .
K3A O7 K1A O3 106.41(17) 1_554 .
C6 O7 K1A O3 71.1(6) . 3
Mn1 O7 K1A O3 -120.4(4) . 3
K3A O7 K1A O3 6.6(4) 1_554 3
C6 O7 K1A C8 -12.2(18) . 3
Mn1 O7 K1A C8 156.3(15) . 3
K3A O7 K1A C8 -76.7(16) 1_554 3
C6 O7 K1A C8 176.5(4) . .
Mn1 O7 K1A C8 -15.0(2) . .
K3A O7 K1A C8 112.01(17) 1_554 .
C6 O7 K1A C8 -62.6(4) . 2
Mn1 O7 K1A C8 106.0(2) . 2
K3A O7 K1A C8 -127.04(15) 1_554 2
Mn1 O7 K1A C6 168.5(5) . .
K3A O7 K1A C6 -64.5(4) 1_554 .
C8 O3 K1A K3A -132.0(4) . 1_554
Mn1 O3 K1A K3A 84.61(15) . 1_554
C8 O3 K1A O9A 48.0(4) . .
Mn1 O3 K1A O9A -95.39(15) . .
C8 O3 K1A O7 -67.1(4) . 3
Mn1 O3 K1A O7 149.5(2) . 3
C8 O3 K1A O7 164.3(4) . .
Mn1 O3 K1A O7 20.9(2) . .
C8 O3 K1A O7 -138.1(4) . 2
Mn1 O3 K1A O7 78.5(5) . 2
C8 O3 K1A O3 131.8(4) . 2
Mn1 O3 K1A O3 -11.7(5) . 2
C8 O3 K1A O3 -35.7(6) . 3
Mn1 O3 K1A O3 -179.1(3) . 3
C8 O3 K1A C8 -14.7(6) . 3
Mn1 O3 K1A C8 -158.1(4) . 3
Mn1 O3 K1A C8 -143.4(5) . .
C8 O3 K1A C8 119.5(5) . 2
Mn1 O3 K1A C8 -24.0(3) . 2
C8 O3 K1A C6 167.4(4) . .
Mn1 O3 K1A C6 24.0(2) . .
O5 C8 K1A K3A 175.8(3) 1_556 1_554
O3 C8 K1A K3A 51.0(4) . 1_554
C7 C8 K1A K3A -55.7(4) . 1_554
O5 C8 K1A O9A -4.2(3) 1_556 .
O3 C8 K1A O9A -129.0(4) . .
C7 C8 K1A O9A 124.3(4) . .
O5 C8 K1A O7 -132.9(4) 1_556 3
O3 C8 K1A O7 102.3(4) . 3
C7 C8 K1A O7 -4.4(4) . 3
O5 C8 K1A O7 110.8(4) 1_556 .
O3 C8 K1A O7 -14.0(4) . .
C7 C8 K1A O7 -120.7(4) . .
O5 C8 K1A O7 -112.2(16) 1_556 2
O3 C8 K1A O7 123.0(17) . 2
C7 C8 K1A O7 16.3(18) . 2
O5 C8 K1A O3 64.1(6) 1_556 2
O3 C8 K1A O3 -60.7(5) . 2
C7 C8 K1A O3 -167.4(5) . 2
O5 C8 K1A O3 124.8(6) 1_556 .
C7 C8 K1A O3 -106.7(6) . .
O5 C8 K1A O3 -86.5(4) 1_556 3
O3 C8 K1A O3 148.7(5) . 3
C7 C8 K1A O3 42.0(5) . 3
O5 C8 K1A C8 -66.9(4) 1_556 3
O3 C8 K1A C8 168.3(5) . 3
C7 C8 K1A C8 61.6(6) . 3
O5 C8 K1A C8 58.5(4) 1_556 2
O3 C8 K1A C8 -66.3(5) . 2
C7 C8 K1A C8 -173.0(4) . 2
O5 C8 K1A C6 112.0(4) 1_556 .
O3 C8 K1A C6 -12.7(4) . .
C7 C8 K1A C6 -119.4(4) . .
O8 C6 K1A K3A 20.5(3) 2 1_554
O7 C6 K1A K3A -106.7(4) . 1_554
C9 C6 K1A K3A 151.2(5) 2 1_554
O8 C6 K1A O9A -159.5(3) 2 .
O7 C6 K1A O9A 73.3(4) . .
C9 C6 K1A O9A -28.8(5) 2 .
K3A C6 K1A O9A 180.000(6) 1_554 .
O8 C6 K1A O7 62.3(4) 2 3
O7 C6 K1A O7 -64.9(4) . 3
C9 C6 K1A O7 -167.1(4) 2 3
K3A C6 K1A O7 41.8(2) 1_554 3
O8 C6 K1A O7 127.2(6) 2 .
C9 C6 K1A O7 -102.1(6) 2 .
K3A C6 K1A O7 106.7(4) 1_554 .
O8 C6 K1A O7 -46.7(4) 2 2
O7 C6 K1A O7 -173.9(5) . 2
C9 C6 K1A O7 84.0(5) 2 2
K3A C6 K1A O7 -67.2(2) 1_554 2
O8 C6 K1A O3 -101.7(4) 2 2
O7 C6 K1A O3 131.1(5) . 2
C9 C6 K1A O3 29.0(4) 2 2
K3A C6 K1A O3 -122.18(19) 1_554 2
O8 C6 K1A O3 119.1(4) 2 .
O7 C6 K1A O3 -8.1(4) . .
C9 C6 K1A O3 -110.3(4) 2 .
K3A C6 K1A O3 98.6(2) 1_554 .
O8 C6 K1A O3 -18.7(7) 2 3
O7 C6 K1A O3 -145.9(7) . 3
C9 C6 K1A O3 111.9(6) 2 3
K3A C6 K1A O3 -39.2(5) 1_554 3
O8 C6 K1A C8 -58.0(7) 2 3
O7 C6 K1A C8 174.8(7) . 3
C9 C6 K1A C8 72.6(8) 2 3
K3A C6 K1A C8 -78.5(6) 1_554 3
O8 C6 K1A C8 123.7(4) 2 .
O7 C6 K1A C8 -3.5(4) . .
C9 C6 K1A C8 -105.7(5) 2 .
K3A C6 K1A C8 103.2(2) 1_554 .
O8 C6 K1A C8 -128.5(4) 2 2
O7 C6 K1A C8 104.2(5) . 2
C9 C6 K1A C8 2.1(4) 2 2
K3A C6 K1A C8 -149.05(18) 1_554 2
C5 O4 K1B K3B 64.7(4) . 1_554
Mn2 O4 K1B K3B -127.03(18) . 1_554
C5 O4 K1B O10B -115.3(4) . .
Mn2 O4 K1B O10B 52.97(18) . .
K3B O4 K1B O10B 179.999(5) 1_554 .
C5 O4 K1B O4 122.3(4) . 3_565
Mn2 O4 K1B O4 -69.4(5) . 3_565
K3B O4 K1B O4 57.6(4) 1_554 3_565
C5 O4 K1B O4 7.0(7) . 2_665
Mn2 O4 K1B O4 175.3(3) . 2_665
K3B O4 K1B O4 -57.6(4) 1_554 2_665
C5 O4 K1B O2 -40.0(5) . 2_665
Mn2 O4 K1B O2 128.2(3) . 2_665
K3B O4 K1B O2 -104.7(2) 1_554 2_665
C5 O4 K1B O2 70.7(6) . 3_565
Mn2 O4 K1B O2 -121.0(5) . 3_565
K3B O4 K1B O2 6.0(5) 1_554 3_565
C5 O4 K1B O2 171.2(5) . .
Mn2 O4 K1B O2 -20.5(3) . .
K3B O4 K1B O2 106.5(2) 1_554 .
C5 O4 K1B C3 -9(2) . 3_565
Mn2 O4 K1B C3 159(2) . 3_565
K3B O4 K1B C3 -74(2) 1_554 3_565
C5 O4 K1B C3 176.4(4) . .
Mn2 O4 K1B C3 -15.4(3) . .
K3B O4 K1B C3 111.7(2) 1_554 .
C5 O4 K1B C3 -62.2(4) . 2_665
Mn2 O4 K1B C3 106.1(2) . 2_665
K3B O4 K1B C3 -126.90(17) 1_554 2_665
C5 O4 K1B C5 26.2(6) . 2_665
Mn2 O4 K1B C5 -165.5(3) . 2_665
K3B O4 K1B C5 -38.5(3) 1_554 2_665
C3 O2 K1B K3B -131.2(4) . 1_554
Mn2 O2 K1B K3B 84.11(16) . 1_554
C3 O2 K1B O10B 48.8(4) . .
Mn2 O2 K1B O10B -95.89(16) . .
C3 O2 K1B O4 -66.8(5) . 3_565
Mn2 O2 K1B O4 148.5(2) . 3_565
C3 O2 K1B O4 165.4(4) . .
Mn2 O2 K1B O4 20.7(3) . .
C3 O2 K1B O4 -136.8(5) . 2_665
Mn2 O2 K1B O4 78.5(5) . 2_665
C3 O2 K1B O2 132.5(6) . 2_665
Mn2 O2 K1B O2 -12.2(7) . 2_665
C3 O2 K1B O2 -34.9(8) . 3_565
Mn2 O2 K1B O2 -179.6(5) . 3_565
C3 O2 K1B C3 -14.5(8) . 3_565
Mn2 O2 K1B C3 -159.2(6) . 3_565
Mn2 O2 K1B C3 -144.7(5) . .
C3 O2 K1B C3 120.6(5) . 2_665
Mn2 O2 K1B C3 -24.1(5) . 2_665
C3 O2 K1B C5 -97.5(8) . 2_665
Mn2 O2 K1B C5 117.9(6) . 2_665
O2 C3 K1B K3B 51.7(4) . 1_554
O1 C3 K1B K3B 176.2(3) . 1_554
C4 C3 K1B K3B -56.1(4) . 1_554
O2 C3 K1B O10B -128.3(4) . .
O1 C3 K1B O10B -3.8(3) . .
C4 C3 K1B O10B 123.9(4) . .
O2 C3 K1B O4 102.8(5) . 3_565
O1 C3 K1B O4 -132.8(4) . 3_565
C4 C3 K1B O4 -5.1(5) . 3_565
O2 C3 K1B O4 -13.0(4) . .
O1 C3 K1B O4 111.5(5) . .
C4 C3 K1B O4 -120.8(4) . .
O2 C3 K1B O4 121(2) . 2_665
O1 C3 K1B O4 -115(2) . 2_665
C4 C3 K1B O4 13(2) . 2_665
O2 C3 K1B O2 -59.6(6) . 2_665
O1 C3 K1B O2 64.9(7) . 2_665
C4 C3 K1B O2 -167.4(6) . 2_665
O2 C3 K1B O2 149.4(7) . 3_565
O1 C3 K1B O2 -86.2(5) . 3_565
C4 C3 K1B O2 41.6(6) . 3_565
O1 C3 K1B O2 124.5(6) . .
C4 C3 K1B O2 -107.8(6) . .
O2 C3 K1B C3 168.4(6) . 3_565
O1 C3 K1B C3 -67.1(5) . 3_565
C4 C3 K1B C3 60.6(7) . 3_565
O2 C3 K1B C3 -65.1(5) . 2_665
O1 C3 K1B C3 59.4(5) . 2_665
C4 C3 K1B C3 -172.9(4) . 2_665
O2 C3 K1B C5 115.2(10) . 2_665
O1 C3 K1B C5 -120.3(9) . 2_665
C4 C3 K1B C5 7.4(10) . 2_665
C5 O6 K2A O10A -150.8(4) 3_566 .
Mn1 O6 K2A O10A 31.5(2) . .
K3B O6 K2A O10A 180.000(1) . .
C5 O6 K2A O6 -26.3(6) 3_566 3_565
Mn1 O6 K2A O6 156.0(3) . 3_565
K3B O6 K2A O6 -55.5(3) . 3_565
C5 O6 K2A O6 84.6(4) 3_566 2_665
Mn1 O6 K2A O6 -93.1(4) . 2_665
K3B O6 K2A O6 55.5(3) . 2_665
C5 O6 K3B K1B 23.3(4) 3_566 1_556
Mn1 O6 K3B K1B -123.3(5) . 1_556
K2A O6 K3B K1B 180.000(1) . 1_556
C5 O6 K3B O6 -90.7(5) 3_566 3_565
Mn1 O6 K3B O6 122.7(2) . 3_565
K2A O6 K3B O6 66.0(4) . 3_565
C5 O6 K3B O6 137.4(5) 3_566 2_665
Mn1 O6 K3B O6 -9.3(8) . 2_665
K2A O6 K3B O6 -66.0(4) . 2_665
C5 O6 K3B O4 92.8(4) 3_566 1_556
Mn1 O6 K3B O4 -53.8(7) . 1_556
K2A O6 K3B O4 -110.5(3) . 1_556
C5 O6 K3B O4 -17.0(3) 3_566 3_566
Mn1 O6 K3B O4 -163.7(5) . 3_566
K2A O6 K3B O4 139.67(18) . 3_566
C5 O6 K3B O4 -49.9(10) 3_566 2_666
Mn1 O6 K3B O4 163.4(6) . 2_666
K2A O6 K3B O4 106.8(9) . 2_666
C5 O6 K3B O10B -156.7(4) 3_566 .
Mn1 O6 K3B O10B 56.7(5) . .
K2A O6 K3B O10B 0.000(2) . .
C5 O6 K3B C5 -69.3(6) 3_566 2_666
Mn1 O6 K3B C5 144.1(4) . 2_666
K2A O6 K3B C5 87.4(5) . 2_666
Mn1 O6 K3B C5 -146.7(7) . 3_566
K2A O6 K3B C5 156.7(4) . 3_566
C5 O6 K3B C5 111.0(5) 3_566 1_556
Mn1 O6 K3B C5 -35.7(8) . 1_556
K2A O6 K3B C5 -92.3(4) . 1_556
K3A K1A O9A K3A 0(100) 1_554 .
O7 K1A O9A K3A 0(100) 3 .
O7 K1A O9A K3A 0(100) . .
O7 K1A O9A K3A 0(100) 2 .
O3 K1A O9A K3A 0(100) 2 .
O3 K1A O9A K3A 0(100) . .
O3 K1A O9A K3A 0(100) 3 .
C8 K1A O9A K3A 0(100) 3 .
C8 K1A O9A K3A 0(100) . .
C8 K1A O9A K3A 0(100) 2 .
C6 K1A O9A K3A 0(100) . .
K1A K3A O9A K1A 0(100) 1_556 .
O8 K3A O9A K1A 0(100) 1_556 .
O8 K3A O9A K1A 0(100) 3_556 .
O8 K3A O9A K1A 0(100) 2_556 .
O7 K3A O9A K1A 0(100) 3_556 .
O7 K3A O9A K1A 0(100) 2_556 .
O7 K3A O9A K1A 0(100) 1_556 .
C6 K3A O9A K1A 0(100) 1_556 .
C6 K3A O9A K1A 0(100) 2_556 .
C6 K3A O9A K1A 0(100) 3_556 .
K3B K1B O10B K3B 0(100) 1_554 .
O4 K1B O10B K3B 67(100) 3_565 .
O4 K1B O10B K3B -53(100) . .
O4 K1B O10B K3B -173(100) 2_665 .
O2 K1B O10B K3B -114(100) 2_665 .
O2 K1B O10B K3B 126(100) 3_565 .
O2 K1B O10B K3B 6(100) . .
C3 K1B O10B K3B 142(100) 3_565 .
C3 K1B O10B K3B 22(100) . .
C3 K1B O10B K3B -98(100) 2_665 .
C5 K1B O10B K3B 167(100) 2_665 .
K1B K3B O10B K1B 0(100) 1_556 .
O6 K3B O10B K1B -157(100) 3_565 .
O6 K3B O10B K1B -37(100) . .
O6 K3B O10B K1B 83(100) 2_665 .
O4 K3B O10B K1B 53(100) 1_556 .
O4 K3B O10B K1B -67(100) 3_566 .
O4 K3B O10B K1B 173(100) 2_666 .
C5 K3B O10B K1B -167(100) 2_666 .
C5 K3B O10B K1B -47(100) 3_566 .
C5 K3B O10B K1B 73(100) 1_556 .
